linking moose with opencalphad

[Roma Gurung]

Hi Daniel,

Recently, the opencalphad software has an OpenCalphad Application Software Interface (OCASI) for applications written in C++.
1. https://github.com/sundmanbo/opencalphad/tree/version3/TQ3lib-clean
2. http://www.opencalphad.com/downloads/TMS2016_applications.pdf

How can the MOOSE software be interfaced with this Calphad software?

Yours Sincerely,

Anil Kunwar

[Daniel Schwen]

Hello Anil,

Thanks for sharing this with us. I was aware of OpenCalphad but not of this slide set. I'll take another look at it. The phase field example looks promising, however, if I recall correctly, the OpenPhase code is a finite difference code. That means it does not need all the derivatives of the chemical potential that an FEM code needs. I'll have to look in more detail if PC can provide those.

We already have a script in MOOSE that can use pyCALPHAD to convert a tdb database to a bunch of DerivativeParsedMaterial blocks. Beware however that this currently is only useful for very simple systems. We do not have a way yet to handle sublattice concentrations and the corresponding constraint equations.

Daniel

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[Roma Gurung]

Hi Daniel,
1. Yes OpenPhase is a FDM based code and so OpenCalphad(OC) is already interfaced in it.
2. As i follow most of your updates, i am also following pycalphad. I could install sympy according to http://mooseframework.org/wiki/PhysicsModules/PhaseField/CALPHAD/ whereas installing pycalphad according to that way was not easy with that way. As it is related to pythod based path definitions, i  can work it out myself.
3. My question about OCASI interface is: Can OC software be interfaced in a similar way in which Thermochimica is interfaced to MOOSE/BISON (http://info.ornl.gov/sites/publications/files/Pub56467.pdf)?
4. The OCASI interface follows the TQ standard (1994) and hence this can be very promising from the viewpoint of standardisation.

Yours Sincerely,
Anil Kunwar

[Bo Sundman]

Hello

As the developer of Open Calphad software I would be happy to provide any help interfacing OC with different applications.  The OCASI interface is already used in 3 rather demanding applications for thermodynamic calculations and it is fast, fairly reliable and can be used for parallel calculations.  OC has also a standalone command oriented user interface for equilibrium and phase diagram calculations.

Bo Sundman